methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate

C29H22Cl2N2O4S — CID 71104254

IUPACmethyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C(C)C
InChIInChI=1S/C29H22Cl2N2O4S/c1-16(2)33(28(34)20-11-10-19(30)13-21(20)31)23-15-26(38-27(23)29(35)36-3)18-8-6-17(7-9-18)25-14-22-24(37-25)5-4-12-32-22/h4-16H,1-3H3
InChIKeyJHKFDGQSFJQFHE-UHFFFAOYSA-N
MW565.48 g/mol
LogP8.37
Rot. Bonds6

About methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate

methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate (PubChem CID 71104254) has the molecular formula C29H22Cl2N2O4S and a molecular weight of 565.48 g/mol. Its IUPAC name is methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate
PubChem CID71104254
Molecular FormulaC29H22Cl2N2O4S
Molecular Weight565.48 g/mol
Exact Mass564.07
IUPAC Namemethyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C(C)C
InChIInChI=1S/C29H22Cl2N2O4S/c1-16(2)33(28(34)20-11-10-19(30)13-21(20)31)23-15-26(38-27(23)29(35)36-3)18-8-6-17(7-9-18)25-14-22-24(37-25)5-4-12-32-22/h4-16H,1-3H3
InChIKeyJHKFDGQSFJQFHE-UHFFFAOYSA-N
XLogP8.37
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate with MolForge

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Related Compounds

3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481613
3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481672
methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate
CID 71104160
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481794
4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid
CID 22496347
3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid
CID 161411989
3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481740
5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid
CID 70853853
methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 157100937
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(2-pyridin-2-ylethynyl)phenyl]thiophene-2-carboxylate
CID 145493282
2,4-dichloro-N-(3-methylphenyl)-N-propan-2-ylbenzamide
CID 91542770
2,4-dichloro-N-[(1R)-1-(furan-2-yl)ethyl]-N-pyridin-2-ylbenzamide
CID 984262

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate (CID 71104254) is methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C(C)C.
What is the InChIKey of methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate?
The InChIKey is JHKFDGQSFJQFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N2O4S/c1-16(2)33(28(34)20-11-10-19(30)13-21(20)31)23-15-26(38-27(23)29(35)36-3)18-8-6-17(7-9-18)25-14-22-24(37-25)5-4-12-32-22/h4-16H,1-3H3.
What are the key properties of methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate?
methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate has a molecular weight of 565.48 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 71104254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).